1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole

C17H16ClN3OS — CID 75384743

IUPAC1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole
SMILESCC(c1ccccc1)S(=O)Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C17H16ClN3OS/c1-13(14-5-3-2-4-6-14)23(22)12-16-11-21(20-19-16)17-9-7-15(18)8-10-17/h2-11,13H,12H2,1H3
InChIKeyOSPQRZLXOZFBAQ-UHFFFAOYSA-N
MW345.86 g/mol
LogP3.93
Rot. Bonds5

About 1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole

1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole (PubChem CID 75384743) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole
PubChem CID75384743
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole
SMILESCC(c1ccccc1)S(=O)Cc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C17H16ClN3OS/c1-13(14-5-3-2-4-6-14)23(22)12-16-11-21(20-19-16)17-9-7-15(18)8-10-17/h2-11,13H,12H2,1H3
InChIKeyOSPQRZLXOZFBAQ-UHFFFAOYSA-N
XLogP3.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole?
The IUPAC name of 1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole (CID 75384743) is 1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole is CC(c1ccccc1)S(=O)Cc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole?
The InChIKey is OSPQRZLXOZFBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-13(14-5-3-2-4-6-14)23(22)12-16-11-21(20-19-16)17-9-7-15(18)8-10-17/h2-11,13H,12H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole?
1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole has a molecular weight of 345.86 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(1-phenylethylsulfinylmethyl)triazole is sourced from PubChem (CID 75384743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).